Mrv1718004171813352D          

 50 53  0  0  0  0            999 V2000
   -9.0377   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3232   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    0.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3219    1.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0364   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -1.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    1.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232   -0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -0.9126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8943   -0.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1798    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -0.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
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 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
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 18 12  1  0  0  0  0
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 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 33 32  1  0  0  0  0
 37 25  2  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
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 39 35  2  0  0  0  0
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 44 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 16 47  1  6  0  0  0
 17 48  1  1  0  0  0
 40 49  1  6  0  0  0
 41 50  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14011

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC(C)=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1O)C(C)=C.[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3;11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t16-,17-;17-,18+/m10/s1

> <INCHI_KEY>
SSNHGLKFJISNTR-DYSNNVSPSA-N

> <FORMULA>
C42H60O4

> <MOLECULAR_WEIGHT>
628.938

> <EXACT_MASS>
628.449160412

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96790393306658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol; 2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.944157107333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342429150192967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893304388168227

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
96.73349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
THC; cannabidiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14011

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nabiximols

> <SYNONYMS>
Nabiximols

$$$$